FMO DATABASE

FMODB ID: 394RL

Calculation Name: 5EQJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5EQJ

Chain ID: A

ChEMBL ID:

UniProt ID: P46959

Base Structure: X-ray

Registration Date: 2023-06-26

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	337
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5127513.383291
FMO2-HF: Nuclear repulsion	4991504.762396
FMO2-HF: Total energy	-136008.620894
FMO2-MP2: Total energy	-136404.452203

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:-6:HIS)

Summations of interaction energy for fragment #1(A:-6:HIS)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-5.958	-2.816	0.113	-1.371	-1.882	0.003

Interaction energy analysis for fragmet #1(A:-6:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.006 / q_NPA : -0.013

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	-4	HIS	0	-0.007	0.001	2.823	-3.644	-0.959	0.114	-1.242	-1.557	0.004
4	A	-3	SER	0	-0.023	-0.016	3.801	-1.431	-1.131	0.001	-0.127	-0.173	-0.001
5	A	-2	GLN	0	-0.066	-0.033	5.378	0.101	0.101	0.000	0.000	0.000	0.000
6	A	-1	ASP	-1	-0.878	-0.935	5.001	0.132	0.180	-0.001	0.000	-0.047	0.000
7	A	0	PRO	0	-0.033	-0.008	4.689	-0.023	0.086	-0.001	-0.002	-0.105	0.000
8	A	1	MET	0	0.024	0.019	6.287	-0.156	-0.156	0.000	0.000	0.000	0.000
9	A	2	ASN	0	0.058	0.031	9.520	-0.221	-0.221	0.000	0.000	0.000	0.000
10	A	3	ALA	0	0.048	0.032	11.280	0.050	0.050	0.000	0.000	0.000	0.000
11	A	4	LEU	0	-0.032	-0.003	13.131	0.028	0.028	0.000	0.000	0.000	0.000
12	A	5	THR	0	-0.067	-0.045	15.593	0.026	0.026	0.000	0.000	0.000	0.000
13	A	6	THR	0	-0.074	-0.047	14.019	0.056	0.056	0.000	0.000	0.000	0.000
14	A	7	ILE	0	-0.016	0.003	15.256	-0.047	-0.047	0.000	0.000	0.000	0.000
15	A	8	ASP	-1	-0.800	-0.918	9.978	0.245	0.245	0.000	0.000	0.000	0.000
16	A	9	PHE	0	0.016	-0.008	10.743	-0.062	-0.062	0.000	0.000	0.000	0.000
17	A	10	ASN	0	-0.105	-0.081	10.143	-0.113	-0.113	0.000	0.000	0.000	0.000
18	A	11	GLN	0	0.014	0.029	10.355	-0.180	-0.180	0.000	0.000	0.000	0.000
19	A	12	HIS	0	-0.050	-0.026	14.514	0.099	0.099	0.000	0.000	0.000	0.000
20	A	13	VAL	0	0.023	0.006	17.448	-0.035	-0.035	0.000	0.000	0.000	0.000
21	A	14	ILE	0	-0.029	-0.004	19.883	0.015	0.015	0.000	0.000	0.000	0.000
22	A	15	VAL	0	0.004	0.003	23.569	0.015	0.015	0.000	0.000	0.000	0.000
23	A	16	ARG	1	0.772	0.870	26.167	0.080	0.080	0.000	0.000	0.000	0.000
24	A	17	LEU	0	0.018	0.012	29.746	0.011	0.011	0.000	0.000	0.000	0.000
25	A	18	PRO	0	0.018	0.010	32.532	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	19	SER	0	-0.093	-0.060	35.674	0.002	0.002	0.000	0.000	0.000	0.000
27	A	20	LYS	1	0.892	0.942	34.682	0.038	0.038	0.000	0.000	0.000	0.000
28	A	21	ASN	0	0.037	0.042	33.009	0.001	0.001	0.000	0.000	0.000	0.000
29	A	22	TYR	0	0.007	-0.002	27.581	0.012	0.012	0.000	0.000	0.000	0.000
30	A	23	LYS	1	0.885	0.937	27.583	0.075	0.075	0.000	0.000	0.000	0.000
31	A	24	ILE	0	0.032	0.033	21.790	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	25	VAL	0	-0.036	-0.022	21.194	0.017	0.017	0.000	0.000	0.000	0.000
33	A	26	GLU	-1	-0.773	-0.867	16.939	-0.204	-0.204	0.000	0.000	0.000	0.000
34	A	27	LEU	0	0.007	0.016	15.900	0.037	0.037	0.000	0.000	0.000	0.000
35	A	28	LYS	1	0.877	0.926	15.164	0.163	0.163	0.000	0.000	0.000	0.000
36	A	29	PRO	0	0.014	0.010	12.747	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	30	ASN	0	-0.056	-0.011	15.682	-0.019	-0.019	0.000	0.000	0.000	0.000
38	A	31	THR	0	-0.037	-0.013	18.887	-0.037	-0.037	0.000	0.000	0.000	0.000
39	A	32	SER	0	0.045	0.030	21.311	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	33	VAL	0	0.007	0.011	22.598	-0.018	-0.018	0.000	0.000	0.000	0.000
41	A	34	SER	0	-0.011	-0.014	25.582	0.005	0.005	0.000	0.000	0.000	0.000
42	A	35	LEU	0	-0.006	-0.006	27.738	-0.013	-0.013	0.000	0.000	0.000	0.000
43	A	36	GLY	0	0.009	0.003	31.359	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	37	LYS	1	0.917	0.961	34.600	0.028	0.028	0.000	0.000	0.000	0.000
45	A	38	PHE	0	-0.031	-0.035	33.341	0.002	0.002	0.000	0.000	0.000	0.000
46	A	39	GLY	0	0.068	0.046	33.178	0.003	0.003	0.000	0.000	0.000	0.000
47	A	40	ALA	0	-0.024	-0.024	29.270	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	41	PHE	0	0.051	0.024	22.683	0.000	0.000	0.000	0.000	0.000	0.000
49	A	42	GLU	-1	-0.776	-0.903	20.428	0.150	0.150	0.000	0.000	0.000	0.000
50	A	43	VAL	0	-0.026	-0.009	17.322	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	44	ASN	0	-0.002	-0.035	16.971	0.024	0.024	0.000	0.000	0.000	0.000
52	A	45	ASP	-1	-0.916	-0.946	18.206	0.143	0.143	0.000	0.000	0.000	0.000
53	A	46	ILE	0	-0.066	-0.039	19.345	-0.015	-0.015	0.000	0.000	0.000	0.000
54	A	47	ILE	0	-0.016	0.004	12.948	-0.032	-0.032	0.000	0.000	0.000	0.000
55	A	48	GLY	0	-0.007	-0.012	14.540	0.025	0.025	0.000	0.000	0.000	0.000
56	A	49	TYR	0	-0.051	-0.015	15.414	-0.032	-0.032	0.000	0.000	0.000	0.000
57	A	50	PRO	0	0.024	0.012	18.172	-0.016	-0.016	0.000	0.000	0.000	0.000
58	A	51	PHE	0	0.009	-0.004	17.102	0.015	0.015	0.000	0.000	0.000	0.000
59	A	52	GLY	0	-0.001	0.009	21.903	0.008	0.008	0.000	0.000	0.000	0.000
60	A	53	LEU	0	-0.042	-0.013	22.941	0.008	0.008	0.000	0.000	0.000	0.000
61	A	54	THR	0	-0.030	-0.032	26.241	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	55	PHE	0	0.032	0.015	22.241	0.007	0.007	0.000	0.000	0.000	0.000
63	A	56	GLU	-1	-0.844	-0.899	28.062	0.018	0.018	0.000	0.000	0.000	0.000
64	A	57	ILE	0	-0.025	-0.011	29.068	0.007	0.007	0.000	0.000	0.000	0.000
65	A	58	TYR	0	-0.047	-0.030	29.049	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	59	TYR	0	0.033	0.004	32.106	0.004	0.004	0.000	0.000	0.000	0.000
67	A	60	ASP	-1	-0.845	-0.887	32.660	0.066	0.066	0.000	0.000	0.000	0.000
68	A	80	ILE	0	-0.027	-0.011	25.886	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	81	GLY	0	-0.042	-0.028	29.832	0.002	0.002	0.000	0.000	0.000	0.000
70	A	82	LYS	1	0.876	0.925	27.428	-0.080	-0.080	0.000	0.000	0.000	0.000
71	A	83	VAL	0	0.006	-0.004	24.388	-0.014	-0.014	0.000	0.000	0.000	0.000
72	A	84	ARG	1	0.798	0.877	27.002	-0.029	-0.029	0.000	0.000	0.000	0.000
73	A	85	LEU	0	0.014	0.017	24.767	-0.009	-0.009	0.000	0.000	0.000	0.000
74	A	86	LEU	0	-0.042	-0.016	28.507	0.000	0.000	0.000	0.000	0.000	0.000
75	A	189	LYS	1	0.960	0.991	34.338	0.001	0.001	0.000	0.000	0.000	0.000
76	A	190	TYR	0	0.016	-0.010	31.688	0.005	0.005	0.000	0.000	0.000	0.000
77	A	191	PHE	0	-0.017	-0.004	24.489	-0.008	-0.008	0.000	0.000	0.000	0.000
78	A	192	THR	0	0.008	0.017	27.134	0.009	0.009	0.000	0.000	0.000	0.000
79	A	193	VAL	0	0.004	0.013	21.156	-0.008	-0.008	0.000	0.000	0.000	0.000
80	A	194	GLU	-1	-0.799	-0.896	23.250	-0.094	-0.094	0.000	0.000	0.000	0.000
81	A	195	TYR	0	0.043	0.015	15.905	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	196	LEU	0	-0.036	-0.012	19.193	0.030	0.030	0.000	0.000	0.000	0.000
83	A	197	SER	0	0.055	0.021	20.732	-0.024	-0.024	0.000	0.000	0.000	0.000
84	A	198	SER	0	0.072	0.029	22.338	0.020	0.020	0.000	0.000	0.000	0.000
85	A	199	SER	0	0.000	-0.017	24.356	0.011	0.011	0.000	0.000	0.000	0.000
86	A	200	ASN	0	-0.028	-0.014	24.167	0.030	0.030	0.000	0.000	0.000	0.000
87	A	201	LEU	0	0.018	0.015	22.731	0.016	0.016	0.000	0.000	0.000	0.000
88	A	202	LEU	0	0.013	0.009	25.798	0.011	0.011	0.000	0.000	0.000	0.000
89	A	203	GLN	0	-0.049	-0.032	29.194	0.008	0.008	0.000	0.000	0.000	0.000
90	A	204	PHE	0	0.000	-0.008	27.047	0.013	0.013	0.000	0.000	0.000	0.000
91	A	205	LEU	0	0.003	-0.004	27.544	0.009	0.009	0.000	0.000	0.000	0.000
92	A	206	ILE	0	-0.031	-0.017	30.846	0.009	0.009	0.000	0.000	0.000	0.000
93	A	207	ASP	-1	-0.807	-0.901	32.476	-0.082	-0.082	0.000	0.000	0.000	0.000
94	A	208	LYS	1	0.745	0.873	30.251	0.128	0.128	0.000	0.000	0.000	0.000
95	A	209	GLY	0	0.031	0.024	33.625	0.005	0.005	0.000	0.000	0.000	0.000
96	A	210	ASP	-1	-0.821	-0.894	31.758	-0.126	-0.126	0.000	0.000	0.000	0.000
97	A	211	ILE	0	0.000	-0.002	34.540	-0.007	-0.007	0.000	0.000	0.000	0.000
98	A	212	GLN	0	0.035	0.000	36.504	-0.007	-0.007	0.000	0.000	0.000	0.000
99	A	213	ARG	1	0.895	0.970	27.829	0.169	0.169	0.000	0.000	0.000	0.000
100	A	214	VAL	0	-0.027	-0.017	30.970	-0.009	-0.009	0.000	0.000	0.000	0.000
101	A	215	LEU	0	0.064	0.027	33.528	0.001	0.001	0.000	0.000	0.000	0.000
102	A	216	ASP	-1	-0.787	-0.866	36.959	-0.087	-0.087	0.000	0.000	0.000	0.000
103	A	217	MET	0	-0.021	0.023	31.702	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	218	SER	0	0.014	-0.024	35.195	0.000	0.000	0.000	0.000	0.000	0.000
105	A	219	GLN	0	0.041	0.017	30.395	-0.014	-0.014	0.000	0.000	0.000	0.000
106	A	220	GLU	-1	-0.813	-0.900	32.798	-0.112	-0.112	0.000	0.000	0.000	0.000
107	A	221	SER	0	-0.010	-0.015	35.466	0.000	0.000	0.000	0.000	0.000	0.000
108	A	222	MET	0	0.020	0.022	29.838	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	223	GLY	0	-0.004	-0.004	31.013	-0.009	-0.009	0.000	0.000	0.000	0.000
110	A	224	MET	0	-0.033	-0.011	32.042	0.000	0.000	0.000	0.000	0.000	0.000
111	A	225	LEU	0	0.030	0.011	30.952	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	226	LEU	0	-0.008	-0.010	27.198	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	227	ASN	0	-0.013	0.006	30.610	-0.017	-0.017	0.000	0.000	0.000	0.000
114	A	228	LEU	0	0.000	0.005	33.011	0.002	0.002	0.000	0.000	0.000	0.000
115	A	229	ALA	0	0.010	-0.002	31.729	0.004	0.004	0.000	0.000	0.000	0.000
116	A	230	ASN	0	-0.055	-0.029	31.617	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	231	ILE	0	-0.014	0.016	25.615	-0.009	-0.009	0.000	0.000	0.000	0.000
118	A	232	GLN	0	0.009	-0.002	25.763	0.009	0.009	0.000	0.000	0.000	0.000
119	A	233	SER	0	0.010	-0.023	20.420	0.008	0.008	0.000	0.000	0.000	0.000
120	A	234	GLU	-1	-0.791	-0.877	21.074	-0.404	-0.404	0.000	0.000	0.000	0.000
121	A	235	GLY	0	-0.014	0.017	23.583	0.008	0.008	0.000	0.000	0.000	0.000
122	A	236	ASN	0	-0.031	-0.038	25.055	-0.042	-0.042	0.000	0.000	0.000	0.000
123	A	237	TYR	0	0.005	0.001	26.190	0.017	0.017	0.000	0.000	0.000	0.000
124	A	238	LEU	0	0.026	0.030	27.897	-0.016	-0.016	0.000	0.000	0.000	0.000
125	A	239	CYS	0	-0.045	-0.029	28.123	0.003	0.003	0.000	0.000	0.000	0.000
126	A	240	MET	0	0.034	0.035	30.143	0.005	0.005	0.000	0.000	0.000	0.000
127	A	241	ASP	-1	-0.744	-0.862	27.595	-0.218	-0.218	0.000	0.000	0.000	0.000
128	A	242	GLU	-1	-0.739	-0.808	30.290	-0.137	-0.137	0.000	0.000	0.000	0.000
129	A	243	THR	0	-0.084	-0.056	29.449	0.001	0.001	0.000	0.000	0.000	0.000
130	A	244	GLY	0	0.046	0.019	28.095	0.006	0.006	0.000	0.000	0.000	0.000
131	A	245	GLY	0	-0.004	-0.009	24.656	-0.020	-0.020	0.000	0.000	0.000	0.000
132	A	246	LEU	0	-0.002	0.004	24.505	-0.023	-0.023	0.000	0.000	0.000	0.000
133	A	247	LEU	0	-0.005	-0.005	26.229	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	248	VAL	0	0.019	-0.005	22.332	-0.009	-0.009	0.000	0.000	0.000	0.000
135	A	249	TYR	0	-0.047	-0.024	18.357	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	250	PHE	0	-0.024	-0.031	22.453	-0.011	-0.011	0.000	0.000	0.000	0.000
137	A	251	LEU	0	-0.001	0.001	24.572	0.001	0.001	0.000	0.000	0.000	0.000
138	A	252	LEU	0	0.014	0.012	18.952	-0.009	-0.009	0.000	0.000	0.000	0.000
139	A	253	GLU	-1	-0.753	-0.844	18.097	-0.510	-0.510	0.000	0.000	0.000	0.000
140	A	254	ARG	1	0.838	0.919	20.713	0.216	0.216	0.000	0.000	0.000	0.000
141	A	255	MET	0	-0.067	-0.018	20.837	0.002	0.002	0.000	0.000	0.000	0.000
142	A	256	PHE	0	-0.018	-0.013	16.175	-0.014	-0.014	0.000	0.000	0.000	0.000
143	A	257	GLY	0	-0.006	0.016	16.588	-0.048	-0.048	0.000	0.000	0.000	0.000
144	A	258	GLY	0	0.050	0.022	14.970	0.012	0.012	0.000	0.000	0.000	0.000
145	A	259	ASP	-1	-0.807	-0.904	11.152	-1.166	-1.166	0.000	0.000	0.000	0.000
146	A	260	ASN	0	0.020	-0.006	8.581	-0.073	-0.073	0.000	0.000	0.000	0.000
147	A	261	GLU	-1	-0.864	-0.923	6.187	-2.819	-2.819	0.000	0.000	0.000	0.000
148	A	262	SER	0	-0.023	0.000	9.667	0.246	0.246	0.000	0.000	0.000	0.000
149	A	263	LYS	1	0.798	0.876	11.061	0.794	0.794	0.000	0.000	0.000	0.000
150	A	264	SER	0	-0.010	-0.017	14.655	0.031	0.031	0.000	0.000	0.000	0.000
151	A	265	LYS	1	0.767	0.864	14.370	0.593	0.593	0.000	0.000	0.000	0.000
152	A	266	GLY	0	0.068	0.063	19.544	0.018	0.018	0.000	0.000	0.000	0.000
153	A	267	LYS	1	0.790	0.896	20.510	0.328	0.328	0.000	0.000	0.000	0.000
154	A	268	VAL	0	0.014	0.005	22.499	0.035	0.035	0.000	0.000	0.000	0.000
155	A	269	ILE	0	-0.009	-0.006	23.925	-0.022	-0.022	0.000	0.000	0.000	0.000
156	A	270	VAL	0	-0.025	-0.017	25.180	0.020	0.020	0.000	0.000	0.000	0.000
157	A	271	ILE	0	0.023	0.008	27.899	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	272	HIS	0	-0.060	-0.048	28.983	-0.011	-0.011	0.000	0.000	0.000	0.000
159	A	273	GLU	-1	-0.891	-0.954	32.446	-0.126	-0.126	0.000	0.000	0.000	0.000
160	A	274	ASN	0	-0.032	-0.005	32.940	0.011	0.011	0.000	0.000	0.000	0.000
161	A	275	GLU	-1	-0.864	-0.921	31.510	-0.162	-0.162	0.000	0.000	0.000	0.000
162	A	276	HIS	0	-0.062	-0.045	27.468	-0.026	-0.026	0.000	0.000	0.000	0.000
163	A	277	ALA	0	0.014	0.011	26.150	0.012	0.012	0.000	0.000	0.000	0.000
164	A	278	ASN	0	-0.058	-0.030	26.627	-0.016	-0.016	0.000	0.000	0.000	0.000
165	A	279	LEU	0	0.039	-0.001	22.456	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	280	ASP	-1	-0.839	-0.904	22.578	-0.256	-0.256	0.000	0.000	0.000	0.000
167	A	281	LEU	0	-0.075	-0.039	22.833	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	282	LEU	0	0.025	0.000	18.886	-0.012	-0.012	0.000	0.000	0.000	0.000
169	A	283	LYS	1	0.879	0.963	17.829	0.194	0.194	0.000	0.000	0.000	0.000
170	A	284	PHE	0	-0.027	-0.029	17.561	0.003	0.003	0.000	0.000	0.000	0.000
171	A	285	ALA	0	0.003	0.010	17.090	0.013	0.013	0.000	0.000	0.000	0.000
172	A	286	ASN	0	0.007	0.013	12.668	-0.018	-0.018	0.000	0.000	0.000	0.000
173	A	287	TYR	0	-0.033	-0.036	11.903	-0.148	-0.148	0.000	0.000	0.000	0.000
174	A	288	SER	0	0.017	-0.001	8.597	0.049	0.049	0.000	0.000	0.000	0.000
175	A	289	GLU	-1	-0.916	-0.974	10.670	-0.691	-0.691	0.000	0.000	0.000	0.000
176	A	290	LYS	1	0.786	0.893	8.079	2.069	2.069	0.000	0.000	0.000	0.000
177	A	291	PHE	0	0.014	0.020	11.065	0.162	0.162	0.000	0.000	0.000	0.000
178	A	292	ILE	0	0.043	0.008	12.664	0.149	0.149	0.000	0.000	0.000	0.000
179	A	293	LYS	1	0.935	0.966	15.008	0.589	0.589	0.000	0.000	0.000	0.000
180	A	294	GLU	-1	-0.887	-0.946	12.351	-0.961	-0.961	0.000	0.000	0.000	0.000
181	A	295	HIS	1	0.807	0.910	14.710	0.754	0.754	0.000	0.000	0.000	0.000
182	A	296	VAL	0	0.027	0.024	18.585	0.053	0.053	0.000	0.000	0.000	0.000
183	A	297	HIS	0	-0.019	0.004	20.107	0.000	0.000	0.000	0.000	0.000	0.000
184	A	298	THR	0	-0.017	-0.002	23.446	0.003	0.003	0.000	0.000	0.000	0.000
185	A	299	ILE	0	-0.010	0.003	26.280	0.000	0.000	0.000	0.000	0.000	0.000
186	A	300	SER	0	0.034	-0.006	29.885	0.006	0.006	0.000	0.000	0.000	0.000
187	A	301	LEU	0	0.047	-0.013	32.983	0.001	0.001	0.000	0.000	0.000	0.000
188	A	302	LEU	0	0.004	0.023	36.142	0.004	0.004	0.000	0.000	0.000	0.000
189	A	303	ASP	-1	-0.873	-0.917	33.034	-0.158	-0.158	0.000	0.000	0.000	0.000
190	A	304	PHE	0	-0.017	-0.025	32.500	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	305	PHE	0	-0.064	-0.040	35.038	0.002	0.002	0.000	0.000	0.000	0.000
192	A	306	GLU	-1	-0.966	-0.977	38.548	-0.095	-0.095	0.000	0.000	0.000	0.000
193	A	307	PRO	0	-0.011	0.016	35.451	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	308	PRO	0	-0.038	-0.010	34.767	0.007	0.007	0.000	0.000	0.000	0.000
195	A	309	THR	0	0.023	-0.049	36.470	-0.006	-0.006	0.000	0.000	0.000	0.000
196	A	310	LEU	0	0.003	-0.014	34.385	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	311	GLN	0	0.025	0.021	37.140	0.003	0.003	0.000	0.000	0.000	0.000
198	A	312	GLU	-1	-0.730	-0.810	38.701	-0.102	-0.102	0.000	0.000	0.000	0.000
199	A	313	ILE	0	-0.069	-0.009	32.772	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	314	GLN	0	0.019	-0.007	35.597	0.003	0.003	0.000	0.000	0.000	0.000
201	A	315	SER	0	-0.058	-0.037	36.831	0.003	0.003	0.000	0.000	0.000	0.000
202	A	316	ARG	1	0.852	0.923	35.548	0.127	0.127	0.000	0.000	0.000	0.000
203	A	317	PHE	0	-0.082	-0.059	29.519	0.000	0.000	0.000	0.000	0.000	0.000
204	A	318	THR	0	0.040	0.023	33.749	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	319	PRO	0	-0.051	-0.019	29.608	0.004	0.004	0.000	0.000	0.000	0.000
206	A	320	LEU	0	0.019	0.012	31.164	0.009	0.009	0.000	0.000	0.000	0.000
207	A	321	PRO	0	0.057	0.015	30.921	-0.007	-0.007	0.000	0.000	0.000	0.000
208	A	322	LYS	1	0.921	0.941	27.764	0.073	0.073	0.000	0.000	0.000	0.000
209	A	323	GLU	-1	-0.777	-0.840	28.126	-0.057	-0.057	0.000	0.000	0.000	0.000
210	A	324	GLU	-1	-0.697	-0.847	29.585	-0.061	-0.061	0.000	0.000	0.000	0.000
211	A	325	ALA	0	-0.040	-0.021	27.609	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	326	ARG	1	0.841	0.904	24.074	0.046	0.046	0.000	0.000	0.000	0.000
213	A	327	ALA	0	0.019	0.012	25.852	0.007	0.007	0.000	0.000	0.000	0.000
214	A	328	LEU	0	-0.038	0.005	27.065	0.008	0.008	0.000	0.000	0.000	0.000
215	A	329	LYS	1	0.897	0.929	24.848	0.047	0.047	0.000	0.000	0.000	0.000
216	A	330	GLY	0	0.063	0.029	26.108	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	331	GLY	0	0.049	0.021	27.030	-0.013	-0.013	0.000	0.000	0.000	0.000
218	A	332	LYS	1	0.907	0.950	29.450	0.049	0.049	0.000	0.000	0.000	0.000
219	A	333	LYS	1	0.949	0.996	20.916	0.135	0.135	0.000	0.000	0.000	0.000
220	A	334	ASN	0	0.025	-0.004	23.512	-0.029	-0.029	0.000	0.000	0.000	0.000
221	A	335	SER	0	-0.068	-0.037	25.637	-0.013	-0.013	0.000	0.000	0.000	0.000
222	A	336	TYR	0	0.048	0.030	27.012	-0.009	-0.009	0.000	0.000	0.000	0.000
223	A	337	TYR	0	0.038	-0.012	21.780	-0.011	-0.011	0.000	0.000	0.000	0.000
224	A	338	ARG	1	0.899	0.976	24.085	0.121	0.121	0.000	0.000	0.000	0.000
225	A	339	LYS	1	0.997	0.999	25.874	0.095	0.095	0.000	0.000	0.000	0.000
226	A	340	LEU	0	0.039	0.028	24.451	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	341	ARG	1	0.900	0.936	20.229	0.260	0.260	0.000	0.000	0.000	0.000
228	A	342	TRP	0	0.018	0.031	24.404	-0.013	-0.013	0.000	0.000	0.000	0.000
229	A	343	TYR	0	0.039	0.015	27.623	0.001	0.001	0.000	0.000	0.000	0.000
230	A	344	ASN	0	0.005	-0.019	22.943	0.016	0.016	0.000	0.000	0.000	0.000
231	A	345	THR	0	-0.030	-0.011	25.035	-0.019	-0.019	0.000	0.000	0.000	0.000
232	A	346	GLN	0	0.061	0.016	26.363	0.013	0.013	0.000	0.000	0.000	0.000
233	A	347	TRP	0	-0.056	-0.028	27.288	0.017	0.017	0.000	0.000	0.000	0.000
234	A	348	GLN	0	-0.002	-0.004	22.112	0.000	0.000	0.000	0.000	0.000	0.000
235	A	349	ILE	0	0.026	0.013	27.201	0.000	0.000	0.000	0.000	0.000	0.000
236	A	350	LEU	0	-0.014	0.021	30.251	0.008	0.008	0.000	0.000	0.000	0.000
237	A	351	GLU	-1	-0.913	-0.958	26.494	-0.231	-0.231	0.000	0.000	0.000	0.000
238	A	352	LEU	0	-0.045	-0.013	25.966	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	353	THR	0	-0.025	-0.020	30.381	0.008	0.008	0.000	0.000	0.000	0.000
240	A	354	GLY	0	0.018	0.023	34.027	0.011	0.011	0.000	0.000	0.000	0.000
241	A	355	GLU	-1	-0.975	-1.000	35.933	-0.114	-0.114	0.000	0.000	0.000	0.000
242	A	356	PHE	0	-0.038	-0.005	28.083	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	357	LEU	0	-0.038	-0.020	33.369	0.006	0.006	0.000	0.000	0.000	0.000
244	A	358	TYR	0	-0.015	-0.026	28.705	-0.012	-0.012	0.000	0.000	0.000	0.000
245	A	359	ASP	-1	-0.783	-0.893	29.328	-0.187	-0.187	0.000	0.000	0.000	0.000
246	A	360	GLY	0	0.022	0.001	31.879	0.006	0.006	0.000	0.000	0.000	0.000
247	A	361	LEU	0	-0.038	-0.011	32.390	-0.008	-0.008	0.000	0.000	0.000	0.000
248	A	362	VAL	0	-0.008	0.002	29.492	0.008	0.008	0.000	0.000	0.000	0.000
249	A	363	MET	0	0.001	0.001	32.531	-0.004	-0.004	0.000	0.000	0.000	0.000
250	A	364	ALA	0	0.006	-0.004	32.708	0.007	0.007	0.000	0.000	0.000	0.000
251	A	365	THR	0	-0.041	-0.047	34.117	-0.006	-0.006	0.000	0.000	0.000	0.000
252	A	366	THR	0	-0.057	-0.066	36.718	0.007	0.007	0.000	0.000	0.000	0.000
253	A	367	LEU	0	0.010	0.018	37.626	0.007	0.007	0.000	0.000	0.000	0.000
254	A	368	HIS	0	-0.013	-0.010	41.098	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	369	LEU	0	0.033	0.008	39.611	0.000	0.000	0.000	0.000	0.000	0.000
256	A	370	PRO	0	-0.031	-0.016	42.943	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	371	THR	0	-0.007	-0.018	45.659	0.000	0.000	0.000	0.000	0.000	0.000
258	A	372	LEU	0	-0.010	0.012	38.172	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	373	VAL	0	0.019	-0.009	39.829	-0.005	-0.005	0.000	0.000	0.000	0.000
260	A	374	PRO	0	0.004	-0.009	40.961	-0.004	-0.004	0.000	0.000	0.000	0.000
261	A	375	LYS	1	0.886	0.938	41.625	0.105	0.105	0.000	0.000	0.000	0.000
262	A	376	LEU	0	0.016	0.008	35.382	-0.004	-0.004	0.000	0.000	0.000	0.000
263	A	377	ALA	0	0.031	0.015	37.573	-0.006	-0.006	0.000	0.000	0.000	0.000
264	A	378	GLU	-1	-0.860	-0.889	39.435	-0.104	-0.104	0.000	0.000	0.000	0.000
265	A	379	LYS	1	0.892	0.957	35.231	0.139	0.139	0.000	0.000	0.000	0.000
266	A	380	ILE	0	-0.045	-0.008	34.477	-0.011	-0.011	0.000	0.000	0.000	0.000
267	A	381	HIS	0	-0.016	-0.014	35.389	0.010	0.010	0.000	0.000	0.000	0.000
268	A	382	GLY	0	0.010	-0.003	37.252	0.002	0.002	0.000	0.000	0.000	0.000
269	A	383	SER	0	-0.028	-0.023	38.691	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	384	ARG	1	0.811	0.924	32.670	0.150	0.150	0.000	0.000	0.000	0.000
271	A	385	PRO	0	0.012	0.026	34.309	0.007	0.007	0.000	0.000	0.000	0.000
272	A	386	ILE	0	-0.010	-0.020	35.818	-0.009	-0.009	0.000	0.000	0.000	0.000
273	A	387	VAL	0	-0.038	-0.024	35.005	0.008	0.008	0.000	0.000	0.000	0.000
274	A	388	CYS	0	-0.012	-0.005	35.964	-0.007	-0.007	0.000	0.000	0.000	0.000
275	A	389	TYR	0	-0.037	-0.047	35.718	0.007	0.007	0.000	0.000	0.000	0.000
276	A	390	GLY	0	0.041	0.013	37.629	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	391	GLN	0	-0.040	-0.028	39.929	0.007	0.007	0.000	0.000	0.000	0.000
278	A	392	PHE	0	0.007	-0.003	41.671	0.004	0.004	0.000	0.000	0.000	0.000
279	A	393	LYS	1	0.916	0.947	45.233	0.067	0.067	0.000	0.000	0.000	0.000
280	A	394	GLU	-1	-0.821	-0.904	46.677	-0.072	-0.072	0.000	0.000	0.000	0.000
281	A	395	THR	0	0.059	0.024	44.270	0.001	0.001	0.000	0.000	0.000	0.000
282	A	396	LEU	0	-0.016	-0.005	41.548	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	397	LEU	0	-0.019	-0.004	45.549	0.000	0.000	0.000	0.000	0.000	0.000
284	A	398	GLU	-1	-0.867	-0.920	48.563	-0.077	-0.077	0.000	0.000	0.000	0.000
285	A	399	LEU	0	-0.013	0.002	42.339	0.001	0.001	0.000	0.000	0.000	0.000
286	A	400	ALA	0	0.027	0.003	46.911	0.000	0.000	0.000	0.000	0.000	0.000
287	A	401	HIS	0	0.002	-0.008	48.081	0.001	0.001	0.000	0.000	0.000	0.000
288	A	402	THR	0	-0.009	-0.006	48.474	0.002	0.002	0.000	0.000	0.000	0.000
289	A	403	LEU	0	-0.026	-0.025	43.611	0.000	0.000	0.000	0.000	0.000	0.000
290	A	404	TYR	0	-0.031	-0.002	48.072	0.001	0.001	0.000	0.000	0.000	0.000
291	A	405	SER	0	-0.060	-0.025	51.100	0.003	0.003	0.000	0.000	0.000	0.000
292	A	406	ASP	-1	-0.803	-0.879	47.396	-0.087	-0.087	0.000	0.000	0.000	0.000
293	A	407	LEU	0	0.040	0.004	48.573	-0.003	-0.003	0.000	0.000	0.000	0.000
294	A	408	ARG	1	0.763	0.851	44.591	0.092	0.092	0.000	0.000	0.000	0.000
295	A	409	PHE	0	-0.039	-0.019	41.646	-0.007	-0.007	0.000	0.000	0.000	0.000
296	A	410	LEU	0	0.002	0.002	44.625	0.005	0.005	0.000	0.000	0.000	0.000
297	A	411	ALA	0	-0.003	-0.014	45.067	-0.004	-0.004	0.000	0.000	0.000	0.000
298	A	412	PRO	0	0.031	0.031	45.117	-0.003	-0.003	0.000	0.000	0.000	0.000
299	A	413	SER	0	-0.020	-0.014	44.723	0.006	0.006	0.000	0.000	0.000	0.000
300	A	414	ILE	0	-0.033	-0.008	44.081	-0.005	-0.005	0.000	0.000	0.000	0.000
301	A	415	LEU	0	-0.028	-0.017	41.340	0.003	0.003	0.000	0.000	0.000	0.000
302	A	416	GLU	-1	-0.797	-0.896	42.782	-0.078	-0.078	0.000	0.000	0.000	0.000
303	A	417	THR	0	-0.031	-0.012	38.255	0.003	0.003	0.000	0.000	0.000	0.000
304	A	418	ARG	1	0.817	0.895	41.092	0.086	0.086	0.000	0.000	0.000	0.000
305	A	419	CYS	0	-0.035	0.003	37.581	0.005	0.005	0.000	0.000	0.000	0.000
306	A	420	ARG	1	0.970	0.971	40.524	0.056	0.056	0.000	0.000	0.000	0.000
307	A	421	PRO	0	0.049	0.019	39.231	0.003	0.003	0.000	0.000	0.000	0.000
308	A	422	TYR	0	0.059	0.023	41.781	0.003	0.003	0.000	0.000	0.000	0.000
309	A	423	GLN	0	0.012	0.025	42.897	0.000	0.000	0.000	0.000	0.000	0.000
310	A	424	SER	0	-0.016	-0.016	41.614	0.002	0.002	0.000	0.000	0.000	0.000
311	A	425	ILE	0	-0.002	0.000	43.156	0.001	0.001	0.000	0.000	0.000	0.000
312	A	426	ARG	1	0.996	0.977	45.277	0.022	0.022	0.000	0.000	0.000	0.000
313	A	427	GLY	0	0.045	0.027	47.827	0.002	0.002	0.000	0.000	0.000	0.000
314	A	428	LYS	1	0.921	0.956	49.159	0.022	0.022	0.000	0.000	0.000	0.000
315	A	429	LEU	0	0.006	0.016	46.420	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	430	HIS	1	0.876	0.931	48.341	0.038	0.038	0.000	0.000	0.000	0.000
317	A	431	PRO	0	0.040	0.018	46.609	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	432	LEU	0	-0.017	0.001	41.481	0.004	0.004	0.000	0.000	0.000	0.000
319	A	433	MET	0	-0.026	-0.016	46.168	0.000	0.000	0.000	0.000	0.000	0.000
320	A	434	THR	0	0.013	0.011	47.256	0.000	0.000	0.000	0.000	0.000	0.000
321	A	435	MET	0	-0.024	-0.007	41.982	0.000	0.000	0.000	0.000	0.000	0.000
322	A	436	LYS	1	0.815	0.895	38.859	0.093	0.093	0.000	0.000	0.000	0.000
323	A	437	GLY	0	0.044	0.024	43.305	0.000	0.000	0.000	0.000	0.000	0.000
324	A	438	GLY	0	0.016	0.011	42.832	-0.003	-0.003	0.000	0.000	0.000	0.000
325	A	439	GLY	0	0.017	-0.002	38.873	0.002	0.002	0.000	0.000	0.000	0.000
326	A	440	GLY	0	-0.004	0.016	38.772	-0.006	-0.006	0.000	0.000	0.000	0.000
327	A	441	TYR	0	-0.064	-0.033	40.613	0.005	0.005	0.000	0.000	0.000	0.000
328	A	442	LEU	0	-0.008	0.001	36.323	-0.007	-0.007	0.000	0.000	0.000	0.000
329	A	443	MET	0	-0.018	0.005	40.212	0.008	0.008	0.000	0.000	0.000	0.000
330	A	444	TRP	0	-0.006	-0.011	37.706	-0.004	-0.004	0.000	0.000	0.000	0.000
331	A	445	CYS	0	0.021	0.024	40.437	0.006	0.006	0.000	0.000	0.000	0.000
332	A	446	HIS	0	0.035	0.012	38.722	-0.010	-0.010	0.000	0.000	0.000	0.000
333	A	447	ARG	1	0.867	0.948	39.354	0.120	0.120	0.000	0.000	0.000	0.000
334	A	448	VAL	0	-0.025	-0.023	41.327	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	449	ILE	0	-0.001	-0.012	42.440	-0.003	-0.003	0.000	0.000	0.000	0.000
336	A	450	PRO	0	0.000	0.005	46.243	0.002	0.002	0.000	0.000	0.000	0.000
337	A	451	ALA	0	0.008	0.017	50.057	0.000	0.000	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:-6:HIS)